N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 519157
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(noc(c1)C(C)C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1noc(c1)C(C)C)CCc1ccccn1
• InChI: InChI=1S/C21H25N5O2/c1-15(2)19-13-18(25-28-19)21(27)24-14-16-7-6-11-23-20(16)26(3)12-9-17-8-4-5-10-22-17/h4-8,10-11,13,15H,9,12,14H2,1-3H3,(H,24,27)
• InChIKey: BNCFDFAMGGXGGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.33107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9547547
• LogD (pH = 7.4): 2.8891904
• Log P: 2.919602
• 摩尔折射率: 109.0791 cm^3
• 极化性: 40.42536 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.32
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8